return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

All results from a given calculation for H2CO (Formaldehyde)

using model chemistry: MP4=FULL/6-31G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP4=FULL/6-31G
 hartrees
Energy at 0K-114.047792
Energy at 298.15K-114.049228
HF Energy-113.803578
Nuclear repulsion energy30.283873
The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at MP4=FULL/6-31G
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A1 2941 2941        
2 A1 1666 1666        
3 A1 1485 1485        
4 B1 1166 1166        
5 B2 3014 3014        
6 B2 1262 1262        

Unscaled Zero Point Vibrational Energy (zpe) 5766.8 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5766.8 cm-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.
Rotational Constants (cm-1) from geometry optimized at MP4=FULL/6-31G
ABC
9.50859 1.19747 1.06354

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4=FULL/6-31G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.703
C2 0.000 0.000 -0.556
H3 0.000 0.938 -1.144
H4 0.000 -0.938 -1.144

Atom - Atom Distances (Å)
  O1 C2 H3 H4
O11.25872.07152.0715
C21.25871.10711.1071
H32.07151.10711.8757
H42.07151.10711.8757

picture of Formaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O1 C2 H3 122.100 O1 C2 H4 122.100
H3 C2 H4 115.801
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability